N-ethyl-3-methoxy-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)propanamide

• ChemBase编号: 668361
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CCOC
• Canonical SMILES: COCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C21H34N2O3/c1-4-23(21(24)11-14-25-2)17-19-8-6-12-22(16-19)13-10-18-7-5-9-20(15-18)26-3/h5,7,9,15,19H,4,6,8,10-14,16-17H2,1-3H3
• InChIKey: LUYBGXYPSLDHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methoxy-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)propanamide
• IUPAC传统名: N-ethyl-3-methoxy-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)propanamide
• 别名: N-ethyl-3-methoxy-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9261544
• LogD (pH = 7.4): 0.7111904
• Log P: 2.2211895
• 摩尔折射率: 106.1618 cm^3
• 极化性: 41.24827 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.86
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7